N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide

C22H17FN4O2S — CID 122495053

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide
SMILESCCS(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F
InChIInChI=1S/C22H17FN4O2S/c1-2-30(28)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)29-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25)
InChIKeyAQIDKEOPFNMBCM-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.27
Rot. Bonds5

About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide (PubChem CID 122495053) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide
PubChem CID122495053
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide
SMILESCCS(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F
InChIInChI=1S/C22H17FN4O2S/c1-2-30(28)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)29-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25)
InChIKeyAQIDKEOPFNMBCM-UHFFFAOYSA-N
XLogP5.27
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazol-5-ylamine
CID 3147263
4-(5-(Benzo[d]oxazol-2-yl)-1H-benzo[d]imidazol-2-yl)aniline
CID 687466
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazole
CID 831984
US10022387, Example 12
CID 122447522
US10022387, Example 17
CID 122447478
US10022387, Example 76
CID 122447485
US9586949, Example 69
CID 122447487
US10022387, Example 10
CID 122447488
US10022387, Example 32
CID 122447492
US10022387, Example 75
CID 122447494

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide (CID 122495053) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide is CCS(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide?
The InChIKey is AQIDKEOPFNMBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-2-30(28)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)29-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide has a molecular weight of 420.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide is sourced from PubChem (CID 122495053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).